Chemical Components in the PDB

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AJE : Summary

Code

AJE

One-letter code

X

Molecule name

(3S,4R)-4-amino-1-(3-carboxypropanoyl)pyrrolidine-3-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S,4R)-4-amino-1-(3-carboxypropanoyl)pyrrolidine-3-carboxylic acid
OpenEye OEToolkits 1.7.6 (3S,4R)-4-azanyl-1-(4-oxidanyl-4-oxidanylidene-butanoyl)pyrrolidine-3-carboxylic acid

Formula

C9 H14 N2 O5

Formal charge

0

Molecular weight

230.218 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N1CC(C(=O)O)C(N)C1)CCC(=O)O
SMILES CACTVS 3.385 N[CH]1CN(C[CH]1C(O)=O)C(=O)CCC(O)=O
SMILES OpenEye OEToolkits 1.7.6 C1C(C(CN1C(=O)CCC(=O)O)N)C(=O)O
Canonical SMILES CACTVS 3.385 N[C@H]1CN(C[C@@H]1C(O)=O)C(=O)CCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C1[C@@H]([C@H](CN1C(=O)CCC(=O)O)N)C(=O)O

IUPAC InChI

InChI=1S/C9H14N2O5/c10-6-4-11(3-5(6)9(15)16)7(12)1-2-8(13)14/h5-6H,1-4,10H2,(H,13,14)(H,15,16)/t5-,6-/m0/s1

IUPAC InChI key

QDGOKWHAZOUJTP-WDSKDSINSA-N
AJE

wwPDB Information

Atom count

30 (16 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2015-02-04

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned